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Theoretical Study of the Reaction of S + with C 3 H 2

✍ Scribed by Redondo, Pilar; Calleja, Elena; Barrientos, Carmen; Largo, Antonio


Book ID
127029867
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
103 KB
Volume
103
Category
Article
ISSN
1089-5639

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A theoretical study was performed for the reaction of formyl cation and acetylene to give C 3 H + 3 + O in flames and C 2 H + 3 (nonclassical) + CO, both in flames and in interstellar clouds. The corresponding Potential Energy Surface (PES) was studied at the B3LYP/cc-pVTZ level of theory, and singl